Reliable Gaussian basis sets for closed‐shell atoms

Medium size Gaussian basis sets for inert‐gas atoms (from neon to xenon) have been constructed using the energy optimization method which maintains reliable description of the long‐range valence atomic region. These basis sets have been tested in SCF calculations on homonuclear inert‐gas dimers. For Ne 2 , Ar 2 , and Kr 2 , the present results have been analyzed carefully and compared with those obtained using extended basis sets (for Kr 2 extended benchmark calculations are also reported). Our interation energies agree well with accurate values and are compared with experimental data. For Ne 2 and Ar 2 , detailed studies of basis set superposition error also are presented.